4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid

C14H18O2S — CID 12993686

IUPAC4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1SCCC2(C)C
InChIInChI=1S/C14H18O2S/c1-8-7-10(13(15)16)9(2)11-12(8)17-6-5-14(11,3)4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyKDBFPXIAKNSRTF-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.78
Rot. Bonds1

About 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid

4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid (PubChem CID 12993686) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid.

Molecular Properties

Compound Name4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid
PubChem CID12993686
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid
SMILESCc1cc(C(=O)O)c(C)c2c1SCCC2(C)C
InChIInChI=1S/C14H18O2S/c1-8-7-10(13(15)16)9(2)11-12(8)17-6-5-14(11,3)4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyKDBFPXIAKNSRTF-UHFFFAOYSA-N
XLogP3.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid?
The IUPAC name of 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid (CID 12993686) is 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid.
What is the SMILES notation for 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid?
The canonical SMILES for 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid is Cc1cc(C(=O)O)c(C)c2c1SCCC2(C)C.
What is the InChIKey of 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid?
The InChIKey is KDBFPXIAKNSRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-8-7-10(13(15)16)9(2)11-12(8)17-6-5-14(11,3)4/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid?
4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid has a molecular weight of 250.36 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,8-tetramethyl-2,3-dihydrothiochromene-6-carboxylic acid is sourced from PubChem (CID 12993686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).